data_251
# 
_chem_comp.id                                    251 
_chem_comp.name                                  N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        318.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     251 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2QU2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
251 C1   C1   C 0 1 Y N N 18.337 -11.698 18.917 4.837  1.855  0.193  C1   251 1  
251 C2   C2   C 0 1 Y N N 17.048 -11.049 19.027 3.529  2.224  -0.042 C2   251 2  
251 C3   C3   C 0 1 Y N N 16.119 -11.104 17.921 2.512  1.271  0.037  C3   251 3  
251 C4   C4   C 0 1 Y N N 16.485 -11.787 16.715 2.828  -0.052 0.353  C4   251 4  
251 C5   C5   C 0 1 Y N N 17.761 -12.434 16.595 4.140  -0.408 0.585  C5   251 5  
251 C6   C6   C 0 1 Y N N 18.696 -12.387 17.692 5.143  0.541  0.500  C6   251 6  
251 C12  C12  C 0 1 Y N N 14.811 -10.469 17.976 1.109  1.660  -0.213 C12  251 7  
251 C13  C13  C 0 1 Y N N 13.824 -10.777 18.857 0.694  2.755  -0.914 C13  251 8  
251 C14  C14  C 0 1 Y N N 12.643 -9.942  18.599 -0.705 2.753  -0.914 C14  251 9  
251 C15  C15  C 0 1 Y N N 12.886 -9.104  17.543 -1.117 1.656  -0.214 C15  251 10 
251 N16  N16  N 0 1 Y N N 14.280 -9.389  17.088 -0.003 0.980  0.213  N16  251 11 
251 C17  C17  C 0 1 Y N N 11.907 -8.116  16.950 -2.519 1.263  0.036  C17  251 12 
251 C18  C18  C 0 1 Y N N 12.211 -6.695  16.744 -3.538 2.215  -0.040 C18  251 13 
251 C19  C19  C 0 1 Y N N 11.244 -5.812  16.151 -4.845 1.841  0.194  C19  251 14 
251 C20  C20  C 0 1 Y N N 9.956  -6.326  15.764 -5.147 0.526  0.503  C20  251 15 
251 C21  C21  C 0 1 Y N N 9.649  -7.705  15.964 -4.142 -0.422 0.580  C21  251 16 
251 C22  C22  C 0 1 Y N N 10.599 -8.599  16.550 -2.832 -0.062 0.343  C22  251 17 
251 C28  C28  C 0 1 N N N 14.977 -8.683  15.954 -0.001 -0.256 1.000  C28  251 18 
251 C29  C29  C 0 1 N N N 15.532 -7.354  16.519 0.004  -1.443 0.071  C29  251 19 
251 N32  N32  N 0 1 N N N 16.170 -6.573  15.598 0.006  -2.693 0.574  N32  251 20 
251 O33  O33  O 0 1 N N N 15.375 -7.045  17.731 0.005  -1.273 -1.130 O33  251 21 
251 C34  C34  C 0 1 N N N 16.723 -5.364  15.833 0.010  -3.781 -0.277 C34  251 22 
251 N35  N35  N 0 1 N N N 16.688 -4.796  17.064 0.012  -3.598 -1.566 N35  251 23 
251 N36  N36  N 0 1 N N N 17.288 -4.777  14.796 0.013  -5.056 0.236  N36  251 24 
251 H1   H1   H 0 1 N N N 19.030 -11.669 19.745 5.624  2.591  0.133  H1   251 25 
251 H2   H2   H 0 1 N N N 16.781 -10.525 19.933 3.292  3.250  -0.285 H2   251 26 
251 H4   H4   H 0 1 N N N 15.793 -11.815 15.887 2.046  -0.795 0.415  H4   251 27 
251 H5   H5   H 0 1 N N N 18.020 -12.955 15.685 4.385  -1.431 0.830  H5   251 28 
251 H6   H6   H 0 1 N N N 19.661 -12.864 17.602 6.169  0.256  0.683  H6   251 29 
251 H13  H13  H 0 1 N N N 13.897 -11.525 19.633 1.331  3.491  -1.382 H13  251 30 
251 H14  H14  H 0 1 N N N 11.720 -9.983  19.159 -1.344 3.487  -1.383 H14  251 31 
251 H18  H18  H 0 1 N N N 13.174 -6.308  17.042 -3.303 3.241  -0.280 H18  251 32 
251 H19  H19  H 0 1 N N N 11.482 -4.770  15.997 -5.634 2.576  0.137  H19  251 33 
251 H20  H20  H 0 1 N N N 9.222  -5.668  15.322 -6.172 0.240  0.690  H20  251 34 
251 H21  H21  H 0 1 N N N 8.681  -8.081  15.667 -4.385 -1.446 0.822  H21  251 35 
251 H22  H22  H 0 1 N N N 10.342 -9.638  16.695 -2.048 -0.803 0.403  H22  251 36 
251 H281 1H28 H 0 0 N N N 14.269 -8.483  15.136 0.888  -0.285 1.630  H281 251 37 
251 H282 2H28 H 0 0 N N N 15.789 -9.304  15.547 -0.892 -0.289 1.627  H282 251 38 
251 HN32 HN32 H 0 0 N N N 16.233 -6.929  14.666 0.004  -2.829 1.535  HN32 251 39 
251 HN35 HN35 H 0 0 N N N 17.144 -3.906  17.040 0.015  -4.362 -2.164 HN35 251 40 
251 H361 1H36 H 0 0 N N N 17.201 -5.359  13.988 0.011  -5.192 1.197  H361 251 41 
251 H362 2H36 H 0 0 N N N 17.737 -3.883  14.815 0.016  -5.819 -0.362 H362 251 42 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
251 N36 C34  SING Y N 1  
251 N32 C34  SING N N 2  
251 N32 C29  SING N N 3  
251 C20 C21  DOUB N N 4  
251 C20 C19  SING Y N 5  
251 C34 N35  DOUB Y N 6  
251 C28 C29  SING N N 7  
251 C28 N16  SING Y N 8  
251 C21 C22  SING Y N 9  
251 C19 C18  DOUB N N 10 
251 C29 O33  DOUB Y N 11 
251 C22 C17  DOUB N N 12 
251 C5  C4   DOUB Y N 13 
251 C5  C6   SING N N 14 
251 C4  C3   SING Y N 15 
251 C18 C17  SING N N 16 
251 C17 C15  SING Y N 17 
251 N16 C15  SING Y N 18 
251 N16 C12  SING Y N 19 
251 C15 C14  DOUB N N 20 
251 C6  C1   DOUB Y N 21 
251 C3  C12  SING N N 22 
251 C3  C2   DOUB Y N 23 
251 C12 C13  DOUB N N 24 
251 C14 C13  SING Y N 25 
251 C1  C2   SING Y N 26 
251 C1  H1   SING N N 27 
251 C2  H2   SING Y N 28 
251 C4  H4   SING N N 29 
251 C5  H5   SING Y N 30 
251 C6  H6   SING N N 31 
251 C13 H13  SING N N 32 
251 C14 H14  SING N N 33 
251 C18 H18  SING N N 34 
251 C19 H19  SING N N 35 
251 C20 H20  SING N N 36 
251 C21 H21  SING N N 37 
251 C22 H22  SING N N 38 
251 C28 H281 SING N N 39 
251 C28 H282 SING N N 40 
251 N32 HN32 SING N N 41 
251 N35 HN35 SING N N 42 
251 N36 H361 SING N N 43 
251 N36 H362 SING N N 44 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
251 SMILES           ACDLabs              10.04 O=C(NC(=[N@H])N)Cn2c(ccc2c1ccccc1)c3ccccc3                                                                                                     
251 InChI            InChI                1.02b InChI=1/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)/f/h20,22H,21H2/b20-19+ 
251 InChIKey         InChI                1.02b WVLDNAVUCUAGDP-FMZWYLINDV                                                                                                                      
251 SMILES_CANONICAL CACTVS               3.341 NC(=N)NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3                                                                                                         
251 SMILES           CACTVS               3.341 NC(=N)NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3                                                                                                         
251 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3                                                                                                   
251 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3                                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
251 "SYSTEMATIC NAME" ACDLabs              10.04 N-carbamimidoyl-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide 
251 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-carbamimidoyl-2-(2,5-diphenylpyrrol-1-yl)ethanamide    
# 
